Disinomenine
PubChem CID: 24829009
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Disinomenine, Bisinomenine, CHEBI:80819, 596-58-7, (1R,9S,10S)-3-hydroxy-6-[(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one, (R)-Disinomenine, (S)-Disinomenine, 1,1'-disinomenine, CHEMBL255668, C16954, Q27149862 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,9S,10S)-3-hydroxy-6-[(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C38H44N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXVVWZONCVUAPP-QULPKBGFSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -2.82 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.658 |
| Compound Name | Disinomenine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 656.31 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 656.31 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 656.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.305810400000001 |
| Inchi | InChI=1S/C38H44N2O8/c1-39-9-7-37-17-27(41)29(45-3)15-23(37)25(39)11-21-19(13-31(47-5)35(43)33(21)37)20-14-32(48-6)36(44)34-22(20)12-26-24-16-30(46-4)28(42)18-38(24,34)8-10-40(26)2/h13-16,23-26,43-44H,7-12,17-18H2,1-6H3/t23-,24-,25+,26+,37-,38-/m1/s1 |
| Smiles | CN1CC[C@@]23CC(=O)C(=C[C@@H]2[C@@H]1CC4=C3C(=C(C=C4C5=CC(=C(C6=C5C[C@H]7[C@@H]8[C@@]6(CCN7C)CC(=O)C(=C8)OC)O)OC)OC)O)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Menispermum Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients